CID 134768

2-(4-hydroxy-3-methoxybenzoylamino)-3,5-dibromo-n-cyclohexyl-n-methylbenzylamine hydrochloride

Structural Information

Molecular Formula
C22H26Br2N2O3
SMILES
CN(CC1=C(C(=CC(=C1)Br)Br)NC(=O)C2=CC(=C(C=C2)O)OC)C3CCCCC3
InChI
InChI=1S/C22H26Br2N2O3/c1-26(17-6-4-3-5-7-17)13-15-10-16(23)12-18(24)21(15)25-22(28)14-8-9-19(27)20(11-14)29-2/h8-12,17,27H,3-7,13H2,1-2H3,(H,25,28)
InChIKey
INYWDHXZBXSEMZ-UHFFFAOYSA-N
Compound name
N-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

524.031 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.03828 199.4
[M+Na]+ 547.02022 203.6
[M-H]- 523.02372 208.8
[M+NH4]+ 542.06482 209.6
[M+K]+ 562.99416 188.6
[M+H-H2O]+ 507.02826 203.2
[M+HCOO]- 569.02920 210.8
[M+CH3COO]- 583.04485 240.5
[M+Na-2H]- 545.00567 198.4
[M]+ 524.03045 230.7
[M]- 524.03155 230.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe